Diffusion as a problem of statistical path.
Feynman space-time path formulation of nonrelativistic quantum mechanics applied to classical diffusion problem
FEYNMAN DIAGRAM↗
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Results for “CLASSICAL MECHANICS”
Search indexed NASA NTRS and DOE OSTI research on propulsion, heat transfer, battery materials and energy systems. Follow report and document links to the original sources.
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Tensile-stress effect on ferroelectric Barkhausen noise
Here, this study examines the effect of tensile stress on the ferroelectric properties of Pb(Zr 0.4 Ti 0.6 )O 3 thin film, with a focus on Barkhausen noise, observed for the first time under such conditions. Tensile stress significantly alters domain wall motions, affecting Barkhausen noise more than average polarization. Frequency analysis identifies grain boundaries as primary pinning sites, consistent across stress levels. A nonlinear relationship between stress, domain wall mobility, and polarization is found, where increased stress initially enhances pinning and polarization changes, but this effect diminishes at higher stress levels, indicating a shift in behavior.
36 MATERIALS SCIENCE↗
New principles of self‐organization created through the interplay of DNA condensates, microtubules, and motors
Bioinspired design—which holds great promise for a new generation of materials that are robust to defects, scalable under green manufacture, environmentally responsive, and programmably reconfigurable—requires mastery over molecular self-organization. Yet, from its specific mechanisms to most general architectures, the principles governing self-organization remain poorly understood and not even fully enumerated. For living systems, one obvious architectural principle is the modular reuse of a few simple molecular components in myriad combinations to achieve more complex phenomena. For example, the mechanical tasks of a cell are driven by the nonequilibrium dynamics of cytoskeletal filaments and molecular motors—the same filaments and motors, reprogrammed by a variety of modulators, perform tasks ranging from cell movement to division. Similarly, many compartmentalization tasks are performed by liquid-like condensates of simple components, which act as membraneless organelles to localize particular molecules in space and time (e.g. for gene regulation or RNA processing). In a few cases, condensates combine and interact with the cytoskeleton to create still more complex phenomena, e.g. the nucleation of microtubule asters from the centrosome (a protein condensate) to form the mitotic spindle during cell division. Very little is known about the fundamental mechanisms of such filament-plus-condensate phenomena. Despite few examples, the landscape of behaviors that can be achieved through the combination of condensates, filaments, and motors appears vast. However, exploration has been hindered by a lack of systems that have sufficiently programmable and dynamically tunable interactions between component condensates, filaments, and motors. We proposed to combine programmable DNA condensates, filamentous microtubules, and light-controlled motors into self-organizing systems whose principles go beyond those that have been observed in nature. In one limit, our systems will use microtubules and motors to create the molecular analog of a network of roads, which will organize droplets of DNA condensates capable of carrying molecular cargo. DNA condensates coupled to motors will flow from one microtubule aster hub to another, with their direction and timing controlled by DNA circuits. In another limit, microtubules will swim through bulk DNA condensates and exhibit strong interactions with boundaries between different types of condensates. Microtubule swimmers will reflect, get trapped, or refract at boundaries, under a mechanical analog of the classical optical index of refraction. DNA condensates having different mechanical indexes of refraction will be used to construct the analog of optical lenses, so that microtubule swimmers can be manipulated like light—collimated, diffracted, focused, and sorted based on properties analogous to wavelength. These two limits define two new architectures, within which multiple new mechanistic principles for self-organization will be discovered and explored. To explore these architectures, the motor-based coupling between DNA condensates and filaments will be controlled in time and space through the use of opto-proteins that create reversible links between DNA condensates and motors upon illumination. For each principle of interest, patterns of light will create virtual experiments by defining patterns of activity where DNA condensates walk along filaments, or filaments swim through condensates, and patterns of inactivity which will serve either as controls, or as boundary conditions vital to create the desired phenomena. This research serves the goals of Basic Energy Sciences Biomolecular Material Program by elucidating the principles by which the emergent, nonequilibrium behavior of collections of DNA condensates, motors, and microtubules can be programmed by environmental light patterns to create complex motion and materials transport. Because DNA condensates can be readily coupled to virtually any high performance nanomaterial, from carbon nanotubes, to metal nanoparticles, to light harvesting systems, this work provides a path to the construction, self-maintenance and reconfiguration of materials relevant to the Department of Energy.
60 APPLIED LIFE SCIENCES↗
Numerical modelling of the classical nova outburst
A mechanism is described that promises to explain how nova outbursts take place on white dwarf of 1 solar mass or less and for accretion rates of 4 x 10 to the -10 solar mass/yr or greater.
Kutter, G. S.↗
Classical confined particles
An alternative picture of classical many body mechanics is proposed. In this picture particles possess individual kinematics but are deprived from individual dynamics. Dynamics exists only for the many particle system as a whole. The theory is complete and allows to determine the trajectories of each particle. It is proposed to use our picture as a classical prototype for a realistic theory of confined particles.
Horzela, Andrzej↗
Recent progress in understanding the eruptions of classical novae
Dramatic progress has occurred in the last two decades in understanding the physical processes and events leading up to, and transpiring during the eruption of a classical nova. The mechanism whereby a white dwarf accreting hydrogen-rich matter from a low-mass main-sequence companion produces a nova eruption has been understood since 1970. The mass-transferring binary stellar configuration leads inexorably to thermonuclear runaways detected at distances of megaparsecs. Summarized here are the efforts of many researchers in understanding the physical processes which generate nova eruptions; the effects upon nova eruptions of different binary-system parameters (e.g., chemical composition or mass of the white dwarf, different mass accretion rates); the possible metamorphosis from dwarf to classical novae and back again; and observational diagnostics of novae, including x ray and gamma ray emission, and the characteristics and distributions of novae in globular clusters and in extragalactic systems. While the thermonuclear-runaway model remains the successful cornerstone of nova simulation, it is now clear that a wide variety of physical processes, and three-dimensional hydrodynamic simulations, will be needed to explain the rich spectrum of behavior observed in erupting novae.
Shara, Michael M.↗
Quantum mechanical streamlines. I - Square potential barrier
Exact numerical calculations are made for scattering of quantum mechanical particles hitting a square two-dimensional potential barrier (an exact analog of the Goos-Haenchen optical experiments). Quantum mechanical streamlines are plotted and found to be smooth and continuous, to have continuous first derivatives even through the classical forbidden region, and to form quantized vortices around each of the nodal points. A comparison is made between the present numerical calculations and the stationary wave approximation, and good agreement is found between both the Goos-Haenchen shifts and the reflection coefficients. The time-independent Schroedinger equation for real wavefunctions is reduced to solving a nonlinear first-order partial differential equation, leading to a generalization of the Prager-Hirschfelder perturbation scheme. Implications of the hydrodynamical formulation of quantum mechanics are discussed, and cases are cited where quantum and classical mechanical motions are identical.
Hirschfelder, J. O.↗
Insights into the Properties of MXenes and MXene Analogs from Atomistic Simulation
We review the properties that have been predicted for MXenes and MXene analogs from computational simulation with a focus on structural and electronic properties, energy storage, and ion transport. Methods considered range from quantum mechanical approaches to classical molecular dynamics. We conclude by reviewing current limitations and outstanding questions for simulation and MXene properties that have been little explored to-date.
Muraleedharan, Murali Gopal↗
Improved Kelbg Potentials for Z > 1 and Application to Carbon Plasmas
In this work, we present a general form for the electron‐ion diffractive potential derived from the quantum pair density matrix and fit to the improved Kelbg potential for atomic numbers up to $Z = 54$. We apply classical molecular dynamics using the improved Kelbg potential for carbon with various forms of the Pauli potential to compute internal energies and pressures for hot, dense plasma conditions. Our results are compared to an equation of state model based on path integral Monte Carlo and density functional theory simulations to examine the extent to which the improved Kelbg potential reproduces the internal energy and pressure of carbon plasmas. The regions of validity for carbon agree generally with those derived previously for hydrogen once pressure ionization effects are incorporated. Based on our carbon results and previously published hydrogen studies, we discuss the general applicability and limitations of these potentials for equation of state studies in warm dense matter and high energy density plasmas.
general physics↗
Development and assessment of models for turbulent Rayleigh-Taylor mixing using the macroscopic forcing method
Reynolds-Averaged Navier Stokes (RANS) simulations are a popular method for designing ICF experiments, and accurate mixing models are crucial for these simulations to give good predictions. To this end, the present work seeks to demonstrate the Macroscopic Forcing Method (MFM) as a tool for both improving existing RANS models as well as assessing RANS model forms. First, MFM analysis from Lavacot et al. (Phys. Rev. Fluids, 2025) is used to develop the k–L–F model, an extension of the k–L model of Dimonte and Tipton (Phys. Fluids, 2006) that incorporates nonlocality through addition of a turbulent species flux transport equation. MFM is then applied to the k–L–F model along with the k–L and BHR–4 models to assess their forms and compare the model-implied eddy diffusivity moments to those measured from high-fidelity simulations. Furthermore, the analysis reveals that models incorporating nonlocality (k–L–F and BHR–4) match the high-fidelity simulation data better than purely local models (k–L), both in terms of mean fields and eddy diffusivity moments. However, all of the considered RANS models struggle to match temporal moments at high Atwood numbers, highlighting the importance of temporal nonlocality in these regimes and the need for additional improvement even among models incorporating nonlocality.
general physics↗
Design Principles for the Synthesis of Self-Pillared ZSM-5 Zeolite Nanosheets
The design of next-generation materials for emerging energy and environmental applications heavily relies on empirical approaches to direct nonclassical nucleation and crystal growth pathways, polymorphism, intercrystalline transformations, and seed-assisted growth processes. A long-standing obstacle to nanoporous materials design is the complexity of their crystallization, which hinders the development of predictive models and/or physical descriptors that can guide their synthesis. In this study, we use a combination of state-of-the-art synthesis, characterization, and computational design to prepare hierarchical MFI-type zeolites, which we couple with benchmark catalytic testing to assess structure-property-performance relationships. These hierarchical materials are intergrowths of two commercially relevant zeolite frameworks, MFI and MEL, prepared as self-pillared pentasil (SPP) zeolites through seed-assisted, organic-free syntheses for which little theoretical guidance existed. Here, by comparing a large library of zeolite seeds with different pore sizes, dimensions, and structural composite building units, we determined the relative impact of seed and silica source selection, among other synthesis variables. Combined experimental and computational studies are used to test several hypotheses in literature to rationalize the choice of seed structure and establish a more robust selection criteria for seed-assisted synthesis of zeolites. Specifically, we show that a data-driven approach to develop structural descriptors correlates to new, facile routes to rationally design SPP zeolites, addressing knowledge gaps in the fundamental understanding of (non)classical crystal growth mechanisms that are characteristic of nanoporous aluminosilicates.
36 MATERIALS SCIENCE↗
Real classical shadows
Efficiently learning expectation values of a quantum state using classical shadow tomography has become a fundamental task in quantum information theory. In a classical shadows protocol, one measures a state in a chosen basis $\mathcal{W}$ after it has evolved under a unitary transformation randomly sampled from a chosen distribution $\mathcal{U}$. In this work we study the case where $\mathcal{U}$ corresponds to either local or global orthogonal Clifford gates, and $\mathcal{W}$ consists of real-valued vectors. Our results show that for various situations of interest, this ‘real’ classical shadow protocol improves the sample complexity over the standard scheme based on general Clifford unitaries. For example, when one is interested in estimating the expectation values of arbitrary real-valued observables, global orthogonal Cliffords typically decrease the required number of samples by a factor of two. More dramatically, for k-local observables composed only of real-valued Pauli operators, sampling local orthogonal Cliffords leads to a reduction by an exponential-in-k factor in the sample complexity over local unitary Cliffords. Finally, we show that by measuring in a basis containing complex-valued vectors, orthogonal shadows can, in the limit of large system size, exactly reproduce the original unitary shadows protocol.
71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
Quasiclassical Gluon Fields and Low’s Soft Theorem at Small Momentum-Fraction x
In the high-energy limit, soft gluons can be approximately described by quasiclassical gluon fields. It is well known that the gluon field is a pure gauge field on the transverse plane at eikonal order. We derived the complete next-to-eikonal order solutions of the classical Yang-Mills equations for soft gluons in the dense nuclear regime. Utilizing these solutions, it is shown that Low’s soft theorem at small x can be obtained by considering off-diagonal matrix elements of quasiclassical chromoelectric field between single-gluon states in the dilute regime. We further propose on extending Low’s soft theorem at small x to incorporate the effects of gluon saturation in the dense regime.
71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
Sign Problem in Tensor-Network Contraction
We investigate how the computational difficulty of contracting tensor networks depends on the sign structure of the tensor entries. Using results from computational complexity, we observe that the approximate contraction of tensor networks with only positive entries has lower computational complexity as compared to tensor networks with general real or complex entries. This raises the question of how this transition in computational complexity manifests itself in the hardness of different tensor-network-contraction schemes. We pursue this question by studying random tensor networks with varying bias toward positive entries. First, we consider contraction via Monte Carlo sampling and find that the transition from hard to easy occurs when the tensor entries become predominantly positive; this can be understood as a tensor-network manifestation of the well-known negative-sign problem in quantum Monte Carlo. Second, we analyze the commonly used contraction based on boundary tensor networks. The performance of this scheme is governed by the number of correlations in contiguous parts of the tensor network (which by analogy can be thought of as entanglement). Remarkably, we find that the transition from hard to easy—i.e., from a volume-law to a boundary-law scaling of entanglement—already occurs for a slight bias of the tensor entries toward a positive mean, scaling inversely with the bond dimension D , and thus the problem becomes easy the earlier the larger D occurs. This is in contrast both to expectations and to the behavior found in Monte Carlo contraction, where the hardness at fixed bias increases with the bond dimension. To provide insight into this early breakdown of computational hardness and the accompanying entanglement transition, we construct an effective classical statistical-mechanical model that predicts a transition at a bias of the tensor entries of 1 / D , confirming our observations. We conclude by investigating the computational difficulty of computing expectation values of tensor-network wave functions (projected entangled-pair states, PEPSs) and find that in this setting, the complexity of entanglement-based contraction always remains low. We explain this by providing a local transformation that maps PEPS expectation values to a positive-valued tensor network. This not only provides insight into the origin of the observed boundary-law entanglement scaling but also suggests new approaches toward PEPS contraction based on positive decompositions. Published by the American Physical Society 2025
Chen, Jielun (ORCID:0000000178411545)↗
Energy-momentum tensor in a classical model of the electron
We show that the leading nonanalytic terms in the small-𝑡 expansion of the energy-momentum tensor form factors of an electrically charged particle in QED can be correctly derived in a classical model of the electron by Białynicki-Birula. Based on the lucidity of the employed exactly solvable model, we comment also on the recently proposed concept of a regularized proton 𝐷-term.
71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
Determining Exact RANS Operators with the Macroscopic Forcing Method (Final Report)
This report contains a compilation of key results and findings from the ACT project “Determining Exact RANS Operators with the Macroscopic Forcing Method.” The Macroscopic Forcing Method (MFM), a numerical tool for determining closure operators, is used to measure eddy diffusivity moments in Rayleigh-Taylor (RT) instability. It is first applied to low-Atwood 2D RT instability; that work is then extended to 3D RT at different finite Atwood numbers. It is found that nonlocality is important for modeling the mean scalar transport closure operator in RT mixing. Additionally, work is done to improve the statistical convergence of MFM for chaotic problems like RT mixing.
71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
Effect of grid-generated turbulence and initial conditions on Rayleigh-Taylor-driven mixing
The purpose of this subcontract is for LLNL to collaborate with the Georgia Institute of Technology (GaTech) to measure the effect of varying incoming kinetic energy on buoyancy-driven [Rayleigh-Taylor instability (RTI)] mixing.
71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
LLNL Response to DARPA RFI on Domestic Manufacturing of Emerging Quantum Sensors
Quantum sensing (QS) is an emerging and enabling field of science and technology with a range of approaches for different applications. It is not monolithic, and different technologies are in different stages of maturity.
general physics↗